Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 권영주 | * |
dc.date.accessioned | 2023-01-04T16:31:04Z | - |
dc.date.available | 2023-01-04T16:31:04Z | - |
dc.date.issued | 2022 | * |
dc.identifier.issn | 2075-1729 | * |
dc.identifier.other | OAK-32625 | * |
dc.identifier.uri | https://dspace.ewha.ac.kr/handle/2015.oak/262964 | - |
dc.description.abstract | Fibrosis is a hallmark of progressive kidney diseases. The overexpression of profibrotic cytokine, namely transforming growth factor beta (TGF-beta) due to excessive inflammation and tissue damage, induces kidney fibrosis. The inhibition of TGF-beta signaling is markedly limited in experimental disease models. Targeting TGF-beta signaling, therefore, offers a prospective strategy for the management of kidney fibrosis. Presently, the marketed drugs have numerous side effects, but plant-derived compounds are relatively safer and more cost-effective. In this study, TGF beta R-1 was targeted to identify the lead compounds among flavonoids using various computational approaches, such as ADME/T (absorption, distribution, metabolism, and excretion/toxicity) analysis, molecular docking, and molecular dynamics simulation. ADME/T screening identified a total of 31 flavonoids with drug-like properties of 31 compounds, a total of 5 compounds showed a higher binding affinity to TGF beta R-1, with Epicatechin, Fisetin, and Luteolin ranking at the top three (-13.58, -13.17, and -10.50 kcal/mol, respectively), which are comparable to the control drug linagliptin (-9.074 kcal/mol). The compounds also exhibited outstanding protein-ligand interactions. The molecular dynamic simulations revealed a stable interaction of these compounds with the binding site of TGF beta R-1. These findings indicate that flavonoids, particularly Epicatechin, Fisetin, and Luteolin, may compete with the ligand-binding site of TGF beta R-1, suggesting that these compounds can be further evaluated for the development of potential therapeutics against kidney fibrosis. Further, in-vitro and in-vivo studies are recommended to support the current findings. | * |
dc.language | English | * |
dc.publisher | MDPI | * |
dc.subject | kidney fibrosis | * |
dc.subject | chronic kidney disease | * |
dc.subject | TGF beta R-1 | * |
dc.subject | flavonoids | * |
dc.subject | pharmacokinetics | * |
dc.subject | molecular docking | * |
dc.subject | molecular dynamics simulations | * |
dc.title | An In-Silico Identification of Potential Flavonoids against Kidney Fibrosis Targeting TGF beta R-1 | * |
dc.type | Article | * |
dc.relation.issue | 11 | * |
dc.relation.volume | 12 | * |
dc.relation.index | SCIE | * |
dc.relation.index | SCOPUS | * |
dc.relation.journaltitle | LIFE-BASEL | * |
dc.identifier.doi | 10.3390/life12111764 | * |
dc.identifier.wosid | WOS:000882622000001 | * |
dc.author.google | Rahman, Md Hasanur | * |
dc.author.google | Biswas, Partha | * |
dc.author.google | Dey, Dipta | * |
dc.author.google | Hannan, Md Abdul | * |
dc.author.google | Sahabuddin, Md | * |
dc.author.google | Araf, Yusha | * |
dc.author.google | Kwon, Youngjoo | * |
dc.author.google | Bin Emran, Talha | * |
dc.author.google | Ali, Md Sarafat | * |
dc.author.google | Uddin, Md Jamal | * |
dc.contributor.scopusid | 권영주(12446435600) | * |
dc.date.modifydate | 20240422124907 | * |